(E)-(methyl N-(4-chlorophenyl)carboximidate)

• ChemBase ID: 117039
• Molecular Formular: C8H8ClNO
• Molecular Mass: 169.60822
• Monoisotopic Mass: 169.02944156
• SMILES: N(=C\OC)/c1ccc(Cl)cc1
• Canonical SMILES: CO/C=N/c1ccc(cc1)Cl
• InChI: InChI=1S/C8H8ClNO/c1-11-6-10-8-4-2-7(9)3-5-8/h2-6H,1H3/b10-6+
• InChIKey: GEUDANRXSBCHEO-UXBLZVDNSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (E)-(methyl N-(4-chlorophenyl)carboximidate)
• IUPAC Traditional name: (E)-(methyl N-(4-chlorophenyl)carboximidate)
• Synonyms: methyl (4-chlorophenyl)imidoformate

Database IDs

• MDL Number: MFCD21091983
• PubChem SID: 162101923
• PubChem CID: 52903781

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 2.6065674
• LogD (pH = 7.4): 2.606586
• Log P: 2.6065862
• Molar Refractivity: 46.7416 cm^3
• Polarizability: 17.277657 Å^3
• Polar Surface Area: 21.59 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 2.459

Product Information

• Purity: 95%